Diethyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Wang, Ke; Wang, Yifeng; Yao, Minjie; D, Xu

doi:10.1107/s1600536813009951

Cited by 4 publications

(4 citation statements)

References 7 publications

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“…The geometric parameters of the title molecule ( Fig. 1) agree well with reported similar structure (Steiger et al, 2014;Wang et al, 2013). The pyridine ring makes dihedral angles of 74.54 (6) and 85.69 (5) with the phenyl and chlorophenyl rings, respectively.…”

Section: Structure Descriptionsupporting

confidence: 83%

Diethyl 4-(3-chlorophenyl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

Ahamed¹,

Padusha²,

Gunasekaran

2016

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In the title compound, C24H24ClNO4, the dihydropyridine ring adopts a flattened boat conformation. The plane of the pyridine ring subtends dihedral angles of 74.54 (6) and 85.69 (5)° with those of the phenyl and chlorophenyl rings, respectively. The dihedral angle between the planes of the chlorophenyl and phenyl rings is 72.20 (7)°. In the crystal, molecules are linked into [100]C(6) chains by N—H...O hydrogen bonds. The chains are cross-linked by weak C—H...O interactions to generate a three-dimensional network.

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Section: Structure Descriptionsupporting

confidence: 83%

Diethyl 4-(3-chlorophenyl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

Ahamed¹,

Padusha²,

Gunasekaran

2016

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“…The geometric parameters of the title molecule ( Fig. 1) agree well with those of reported similar structures (Wang et al, 2013;Ahamed et al, 2016). The dihydropyridine ring adopts a flattened boat conformation: atoms N1 and C12 are displaced out of the C7/C8/ C19/C23 plane (r.m.s.…”

Section: Structure Descriptionsupporting

confidence: 82%

Diethyl 4-(3-chlorophenyl)-2,6-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate

Ameen¹,

Ahamed²,

Padusha³

et al. 2019

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“…Additional file 4 ). Additional information on the implementation of MDA adducts is provided in the Additional file 2 [ 48 , 49 ].…”

Section: Resultsmentioning

confidence: 99%

PyTMs: a useful PyMOL plugin for modeling common post-translational modifications

et al. 2014

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BackgroundPost-translational modifications (PTMs) constitute a major aspect of protein biology, particularly signaling events. Conversely, several different pathophysiological PTMs are hallmarks of oxidative imbalance or inflammatory states and are strongly associated with pathogenesis of autoimmune diseases or cancers. Accordingly, it is of interest to assess both the biological and structural effects of modification. For the latter, computer-based modeling offers an attractive option. We thus identified the need for easily applicable modeling options for PTMs.ResultsWe developed PyTMs, a plugin implemented with the commonly used visualization software PyMOL. PyTMs enables users to introduce a set of common PTMs into protein/peptide models and can be used to address research questions related to PTMs. Ten types of modification are currently supported, including acetylation, carbamylation, citrullination, cysteine oxidation, malondialdehyde adducts, methionine oxidation, methylation, nitration, proline hydroxylation and phosphorylation. Furthermore, advanced settings integrate the pre-selection of surface-exposed atoms, define stereochemical alternatives and allow for basic structure optimization of the newly modified residues.ConclusionPyTMs is a useful, user-friendly modelling plugin for PyMOL. Advantages of PyTMs include standardized generation of PTMs, rapid time-to-result and facilitated user control. Although modeling cannot substitute for conventional structure determination it constitutes a convenient tool that allows uncomplicated exploration of potential implications prior to experimental investments and basic explanation of experimental data. PyTMs is freely available as part of the PyMOL script repository project on GitHub and will further evolve.Graphical AbstractPyTMs is a useful PyMOL plugin for modeling common post-translational modifications.Electronic supplementary materialThe online version of this article (doi:10.1186/s12859-014-0370-6) contains supplementary material, which is available to authorized users.

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Diethyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Cited by 4 publications

References 7 publications

Diethyl 4-(3-chlorophenyl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

Diethyl 4-(3-chlorophenyl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

Diethyl 4-(3-chlorophenyl)-2,6-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate

PyTMs: a useful PyMOL plugin for modeling common post-translational modifications

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